4-[2-(14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethyl]benzaldehyde

C23H25N3O — CID 163587998

IUPAC4-[2-(14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethyl]benzaldehyde
SMILESCc1ccc2c(n1)c1c(n2CCc2ccc(C=O)cc2)CCN2CCCC12
InChIInChI=1S/C23H25N3O/c1-16-4-9-21-23(24-16)22-19-3-2-12-25(19)13-11-20(22)26(21)14-10-17-5-7-18(15-27)8-6-17/h4-9,15,19H,2-3,10-14H2,1H3
InChIKeyGNCUUWPAOXVUEW-UHFFFAOYSA-N
MW359.47 g/mol
LogP4.09
Rot. Bonds4

About 4-[2-(14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethyl]benzaldehyde

4-[2-(14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethyl]benzaldehyde (PubChem CID 163587998) has the molecular formula C23H25N3O and a molecular weight of 359.47 g/mol. Its IUPAC name is 4-[2-(14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethyl]benzaldehyde.

Molecular Properties

Compound Name4-[2-(14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethyl]benzaldehyde
PubChem CID163587998
Molecular FormulaC23H25N3O
Molecular Weight359.47 g/mol
Exact Mass359.20
IUPAC Name4-[2-(14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethyl]benzaldehyde
SMILESCc1ccc2c(n1)c1c(n2CCc2ccc(C=O)cc2)CCN2CCCC12
InChIInChI=1S/C23H25N3O/c1-16-4-9-21-23(24-16)22-19-3-2-12-25(19)13-11-20(22)26(21)14-10-17-5-7-18(15-27)8-6-17/h4-9,15,19H,2-3,10-14H2,1H3
InChIKeyGNCUUWPAOXVUEW-UHFFFAOYSA-N
XLogP4.09
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethyl]benzaldehyde?
The IUPAC name of 4-[2-(14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethyl]benzaldehyde (CID 163587998) is 4-[2-(14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethyl]benzaldehyde.
What is the SMILES notation for 4-[2-(14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethyl]benzaldehyde?
The canonical SMILES for 4-[2-(14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethyl]benzaldehyde is Cc1ccc2c(n1)c1c(n2CCc2ccc(C=O)cc2)CCN2CCCC12.
What is the InChIKey of 4-[2-(14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethyl]benzaldehyde?
The InChIKey is GNCUUWPAOXVUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O/c1-16-4-9-21-23(24-16)22-19-3-2-12-25(19)13-11-20(22)26(21)14-10-17-5-7-18(15-27)8-6-17/h4-9,15,19H,2-3,10-14H2,1H3.
What are the key properties of 4-[2-(14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethyl]benzaldehyde?
4-[2-(14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethyl]benzaldehyde has a molecular weight of 359.47 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethyl]benzaldehyde is sourced from PubChem (CID 163587998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).